pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
8.88	Datawarrior	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
8.8800001	OCHEM	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
8.88000011444092	QSARToolbox	1	0	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
5.58	Datawarrior	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1
5.57999992370606	QSARToolbox	2	1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1	CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1,CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1	mol15142	CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1